N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

C13H11F3N4O3 — CID 2354755

IUPACN-[(2,4-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1ccc(C(F)(F)F)n1)NN=Cc1ccc(O)cc1O
InChIInChI=1S/C13H11F3N4O3/c14-13(15,16)11-3-4-20(19-11)7-12(23)18-17-6-8-1-2-9(21)5-10(8)22/h1-6,21-22H,7H2,(H,18,23)
InChIKeyKAVDJFADGLQXBQ-UHFFFAOYSA-N
MW328.25 g/mol
LogP1.46
Rot. Bonds4

About N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 2354755) has the molecular formula C13H11F3N4O3 and a molecular weight of 328.25 g/mol. Its IUPAC name is N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2,4-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID2354755
Molecular FormulaC13H11F3N4O3
Molecular Weight328.25 g/mol
Exact Mass328.08
IUPAC NameN-[(2,4-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1ccc(C(F)(F)F)n1)NN=Cc1ccc(O)cc1O
InChIInChI=1S/C13H11F3N4O3/c14-13(15,16)11-3-4-20(19-11)7-12(23)18-17-6-8-1-2-9(21)5-10(8)22/h1-6,21-22H,7H2,(H,18,23)
InChIKeyKAVDJFADGLQXBQ-UHFFFAOYSA-N
XLogP1.46
TPSA99.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 2354755) is N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is O=C(Cn1ccc(C(F)(F)F)n1)NN=Cc1ccc(O)cc1O.
What is the InChIKey of N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is KAVDJFADGLQXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O3/c14-13(15,16)11-3-4-20(19-11)7-12(23)18-17-6-8-1-2-9(21)5-10(8)22/h1-6,21-22H,7H2,(H,18,23).
What are the key properties of N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 328.25 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 2354755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).